3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
64 68 0 1 0 0 0 0 0999 V2000
-0.3646 -4.1275 -1.3420 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.0838 -3.1839 -0.3284 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7935 -0.8423 2.1478 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3937 -1.2923 0.5123 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6896 -3.4886 -1.4010 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3658 0.9560 -0.1107 O 0 0 0 0 0 0 0 0 0 0 0 0
5.0760 -0.9998 1.3656 O 0 0 0 0 0 0 0 0 0 0 0 0
6.4684 1.1444 -0.0988 O 0 0 0 0 0 0 0 0 0 0 0 0
4.9171 3.5827 -0.0399 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7212 3.1435 -0.3682 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3277 1.4584 -1.8991 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.6810 1.3045 0.8795 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3991 -2.9763 -0.9556 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.9985 -2.8461 -1.4408 C 0 0 2 0 0 0 0 0 0 0 0 0
0.4379 -2.6778 0.5231 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.0447 -2.7980 0.9699 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.8718 -2.4481 -0.2909 C 0 0 2 0 0 0 0 0 0 0 0 0
1.5578 -2.7305 -1.8409 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9936 -1.2705 0.7948 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.3577 -1.9259 2.1412 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4566 -1.0781 2.6470 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9870 -0.0127 0.7309 C 0 0 2 0 0 0 0 0 0 0 0 0
4.4775 -0.1240 0.4105 C 0 0 1 0 0 0 0 0 0 0 0 0
5.1633 1.2408 0.4739 C 0 0 2 0 0 0 0 0 0 0 0 0
2.8988 2.2680 0.0779 C 0 0 1 0 0 0 0 0 0 0 0 0
4.3786 2.2915 -0.3119 C 0 0 1 0 0 0 0 0 0 0 0 0
2.0746 3.2264 -0.7760 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0443 2.2133 -1.0147 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4153 2.2760 -0.4591 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3602 1.4536 -0.9367 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7541 1.4142 -0.4604 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0787 1.9371 0.7914 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7491 0.8544 -1.2617 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3984 1.9000 1.2417 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0688 0.8171 -0.8112 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3935 1.3400 0.4405 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2316 -2.4273 -2.4052 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0460 -3.4265 1.0469 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2456 -3.8397 1.2566 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1031 -1.3803 -0.3378 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3406 -3.0407 -2.8697 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8275 -1.6710 -1.8781 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5003 -0.5504 0.1293 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3258 -2.0301 2.6210 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5502 -2.9363 -1.1451 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6283 -0.4983 3.5429 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4203 -3.2839 -2.0092 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8597 0.2684 1.7845 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6240 -0.5827 -0.5746 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3088 1.5583 1.5130 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7636 2.5503 1.1310 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4937 2.1089 -1.3873 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4024 4.2600 -0.6237 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1790 3.0089 -1.8462 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9582 -0.6094 2.2484 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3734 0.8462 -1.0195 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8071 3.7601 0.9099 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5979 3.0071 0.3198 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1241 0.7571 -1.7379 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3343 2.3634 1.4574 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5143 0.4424 -2.2401 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6381 2.3065 2.2206 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8396 0.3797 -1.4399 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7240 1.7089 1.7630 H 0 0 0 0 0 0 0 0 0 0 0 0
1 13 1 0 0 0 0
1 14 1 0 0 0 0
2 17 1 0 0 0 0
2 45 1 0 0 0 0
3 19 1 0 0 0 0
3 21 1 0 0 0 0
4 19 1 0 0 0 0
4 22 1 0 0 0 0
5 18 1 0 0 0 0
5 47 1 0 0 0 0
6 22 1 0 0 0 0
6 25 1 0 0 0 0
7 23 1 0 0 0 0
7 55 1 0 0 0 0
8 24 1 0 0 0 0
8 56 1 0 0 0 0
9 26 1 0 0 0 0
9 57 1 0 0 0 0
10 27 1 0 0 0 0
10 28 1 0 0 0 0
11 28 2 0 0 0 0
12 36 1 0 0 0 0
12 64 1 0 0 0 0
13 14 1 0 0 0 0
13 15 1 0 0 0 0
13 18 1 0 0 0 0
14 17 1 0 0 0 0
14 37 1 0 0 0 0
15 16 1 0 0 0 0
15 19 1 0 0 0 0
15 38 1 0 0 0 0
16 17 1 0 0 0 0
16 20 1 0 0 0 0
16 39 1 0 0 0 0
17 40 1 0 0 0 0
18 41 1 0 0 0 0
18 42 1 0 0 0 0
19 43 1 0 0 0 0
20 21 2 0 0 0 0
20 44 1 0 0 0 0
21 46 1 0 0 0 0
22 23 1 0 0 0 0
22 48 1 0 0 0 0
23 24 1 0 0 0 0
23 49 1 0 0 0 0
24 26 1 0 0 0 0
24 50 1 0 0 0 0
25 26 1 0 0 0 0
25 27 1 0 0 0 0
25 51 1 0 0 0 0
26 52 1 0 0 0 0
27 53 1 0 0 0 0
27 54 1 0 0 0 0
28 29 1 0 0 0 0
29 30 2 0 0 0 0
29 58 1 0 0 0 0
30 31 1 0 0 0 0
30 59 1 0 0 0 0
31 32 2 0 0 0 0
31 33 1 0 0 0 0
32 34 1 0 0 0 0
32 60 1 0 0 0 0
33 35 2 0 0 0 0
33 61 1 0 0 0 0
34 36 2 0 0 0 0
34 62 1 0 0 0 0
35 36 1 0 0 0 0
35 63 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[[(1S,2S,4S,5S,6R,10S)-5-hydroxy-2-(hydroxymethyl)-3,9-dioxatricyclo[4.4.0.02,4]dec-7-en-10-yl]oxy]oxan-2-yl]methyl (E)-3-(4-hydroxyphenyl)prop-2-enoate
4.2 InChl
InChI=1S/C24H28O12/c25-10-24-16-13(17(28)21(24)36-24)7-8-32-22(16)35-23-20(31)19(30)18(29)14(34-23)9-33-15(27)6-3-11-1-4-12(26)5-2-11/h1-8,13-14,16-23,25-26,28-31H,9-10H2/b6-3+/t13-,14-,16-,17+,18-,19+,20-,21+,22+,23+,24-/m1/s1
4.3 InChlKey
AKYYFSOMEOHPPO-LQQBYVAQSA-N
4.4 Canonical SMILES
C1=COC(C2C1C(C3C2(O3)CO)O)OC4C(C(C(C(O4)COC(=O)C=CC5=CC=C(C=C5)O)O)O)O
4.5 lsomeric SMILES
C1=CO[C@H]([C@H]2[C@@H]1[C@@H]([C@H]3[C@@]2(O3)CO)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)COC(=O)/C=C/C5=CC=C(C=C5)O)O)O)O
4.6 SDF文件
5. 波谱数据
5.1 13C核磁共振谱(13C NMR)
5.2 1H核磁共振谱(1H NMR)
5.3 质谱(MS)
5.4 红外光谱(IR)
5.5 紫外/可见光谱(UV/Vis)
6. 相关药材
7. 相关靶点
8. 相关疾病
